(5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H18BrClN4O2 — CID 28873932

IUPAC(5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1cc(NC(=O)[C@H]2CC(c3cccc(Br)c3)=NO2)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H18BrClN4O2/c1-13-9-20(25-27(13)12-14-5-7-17(23)8-6-14)24-21(28)19-11-18(26-29-19)15-3-2-4-16(22)10-15/h2-10,19H,11-12H2,1H3,(H,24,25,28)/t19-/m1/s1
InChIKeyUKISNEXCSJYHGS-LJQANCHMSA-N
MW473.76 g/mol
LogP4.79
Rot. Bonds5

About (5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

(5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 28873932) has the molecular formula C21H18BrClN4O2 and a molecular weight of 473.76 g/mol. Its IUPAC name is (5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID28873932
Molecular FormulaC21H18BrClN4O2
Molecular Weight473.76 g/mol
Exact Mass472.03
IUPAC Name(5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1cc(NC(=O)[C@H]2CC(c3cccc(Br)c3)=NO2)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H18BrClN4O2/c1-13-9-20(25-27(13)12-14-5-7-17(23)8-6-14)24-21(28)19-11-18(26-29-19)15-3-2-4-16(22)10-15/h2-10,19H,11-12H2,1H3,(H,24,25,28)/t19-/m1/s1
InChIKeyUKISNEXCSJYHGS-LJQANCHMSA-N
XLogP4.79
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.76
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495725
3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493877
(5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302199
3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2962228
3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495642
3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491323
3-(2-chloro-6-fluorophenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491341
3-(3-bromophenyl)-N-(2-fluoro-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495548
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495592
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491608
3-(4-methoxyphenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491627
3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493900

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 28873932) is (5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1cc(NC(=O)[C@H]2CC(c3cccc(Br)c3)=NO2)nn1Cc1ccc(Cl)cc1.
What is the InChIKey of (5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is UKISNEXCSJYHGS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18BrClN4O2/c1-13-9-20(25-27(13)12-14-5-7-17(23)8-6-14)24-21(28)19-11-18(26-29-19)15-3-2-4-16(22)10-15/h2-10,19H,11-12H2,1H3,(H,24,25,28)/t19-/m1/s1.
What are the key properties of (5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 473.76 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 28873932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).